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BDBM50234916

E3L049171
Internal ID: BDB049171
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049171/BDB049171.sdf
Basic Properties
Compound ID
E3L049171
Internal ID
BDB049171
Molecular formula
C27H21N5O3
Molecular weight
463.497000
Exact mass
463.164440
XLogP
4.2949
TPSA
116.8400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 8200.00000000 nM
2 activity record(s) imported
InChIKey
HILQRGHXDPSDBM-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
Aliases
BDBM50234916 (preferred) 4-[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamido]-N-(Quinolin-8-Yl)benzamide (source_name) BDBM50234916 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234916 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234916 Open - 10.1021/acs.jmedchem.6b01574 PMID: 27983846
PubChem CID135567125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049171/BDB049171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049171/BDB049171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049171/BDB049171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049171/BDB049171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049171/BDB049171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234916 IC50 8318 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50234916 IC50 8200 nM Low DOI: 10.1021/acs.jmedchem.6b01574
PMID: 27983846 		1